Compound Detail
CHEMBL5084983
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C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL5084983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHOQUNYTDVRQHT-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
4.72
ALogP
10
HBA
3
HBD
125.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.91 | 6.7067 | 12.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 12.34 | nM | 7.91 | Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic s... | 34794818 |
| Epidermal growth factor receptor | IC50 | = | 212.7 | nM | 6.67 | Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence... | 34794818 |
| Epidermal growth factor receptor | IC50 | = | 2909.0 | nM | 5.54 | Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in pres... | 34794818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34794818 | 10.1016/j.ejmech.2021.113984 | Epidermal growth factor receptor | 3 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine